(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C34H38FN3O7S — CID 11227559

About (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11227559) has the molecular formula C34H38FN3O7S and a molecular weight of 651.76 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 11227559
• Molecular Formula: C34H38FN3O7S
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.24
• IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)c1c(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C34H38FN3O7S/c1-21(2)32-31(34(43)36-25-13-15-26(16-14-25)37-46(3,44)45)30(22-7-5-4-6-8-22)33(23-9-11-24(35)12-10-23)38(32)18-17-27(39)19-28(40)20-29(41)42/h4-16,21,27-28,37,39-40H,17-20H2,1-3H3,(H,36,43)(H,41,42)/t27-,28-/m1/s1
• InChIKey: ZQAQAXFJIJMORV-VSGBNLITSA-N
• XLogP: 5.69
• TPSA: 157.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11227559) is (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is ZQAQAXFJIJMORV-VSGBNLITSA-N. The full InChI is InChI=1S/C34H38FN3O7S/c1-21(2)32-31(34(43)36-25-13-15-26(16-14-25)37-46(3,44)45)30(22-7-5-4-6-8-22)33(23-9-11-24(35)12-10-23)38(32)18-17-27(39)19-28(40)20-29(41)42/h4-16,21,27-28,37,39-40H,17-20H2,1-3H3,(H,36,43)(H,41,42)/t27-,28-/m1/s1.

What are the key properties of (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 651.76 g/mol, XLogP of 5.69, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(methanesulfonamido)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11227559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).